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DFT Study on the QSAR of Nitroaromatic Compound Toxicity to the Fathead Minnow

✍ Scribed by Yan Xiu-Fen; Xiao He-Ming; Ju Xue-Hai; Gong Xue-Dong

Publisher: John Wiley and Sons
Year: 2005
Tongue: English
Weight: 60 KB
Volume: 23
Category: Article
ISSN: 0256-7660
DOI: 10.1002/cjoc.200590947

No coin nor oath required. For personal study only.

✦ Synopsis

Abstract

The DFT‐B3LYP method, with the basis set 6‐311G**, was employed to calculate the molecular geometries and electronic structures of 31 nitroaromatics. E~HOMO~, E~LUMO~, Q~C~, Q~N~, Q~NO2~ and μ were selected as quantum chemical descriptors. The acute toxicity (−lg LC~50~) of these compounds to the fathead minnow along with the six descriptors was used to establish the quantitative structure‐activity relationships (QSARs). Through stepwise multiple linear regression analysis, a model was established as follows: −lg LC~50~=9.524−39.527__E__~LUMO~+16.859__E__~HOMO~+15.130__Q__+4.166__Q__~C~ (n=28, R=0.912, SE=0.361, F=28.468). The model was applied to predict and elucidate the toxicity of nitroaromatics successfully. Furthermore, a metabolic route of nitroaromatics in fathead minnow was proposed.

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